Esonarimod , CAS No.101973-77-7

CAS: 101973-77-7 Cat. No.: E412310 Formule: C₁₄H₁₆O₄S Poids moléculaire: 280.34

Synonyms

Tox21_113282 | Phosphonic acid,P-methyl-, bis(1-methylethyl) ester | GLXC-25687 | L000225 | NCGC00182987-01 | DTXCID6028731 | Esonarimod (JAN/INN) | (+/-)-3-MERCAPTO-2-(P-METHYLPHENACYL)PROPIONIC ACID ACETATE | 2-Acetylthiomethyl-3-(4-methylbenzoyl)propio

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

Esonarimod (KE-298) is an antirheumatic drug.

Specifications

Synonymes

Tox21_113282 | Phosphonic acid,P-methyl-, bis(1-methylethyl) ester | GLXC-25687 | L000225 | NCGC00182987-01 | DTXCID6028731 | Esonarimod (JAN/INN) | (+/-)-3-MERCAPTO-2-(P-METHYLPHENACYL)PROPIONIC ACID ACETATE | 2-Acetylthiomethyl-3-(4-methylbenzoyl)propio

Mécanismes biochimiques et physiologiques

Esonarimod (KE-298) is an antirheumatic drug.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

• Sourires canoniques: CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O
• IUPAC Name: 2-(acetylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoic acid
• InChIKey: YRSSFEUQNAXQMX-UHFFFAOYSA-N
• INCHI: 1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)
• Isomères SMILES: CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O
• Poids moléculaire: 280.34
• Reaxy-Rn: 5439717
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5439717&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Toluenes Thioesters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Gamma-keto acid - Toluene - Monocyclic benzene moiety - Benzenoid - Keto acid - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (non humaines)

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 280.340 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 280.077 Da
• Monoisotopic Mass: 280.077 Da
• Topological Polar Surface Area: 96.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1